N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide

C20H28N2O3S — CID 95720730

IUPACN-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(C2CCCCCC2)C1)c1cc2ccccc2o1
InChIInChI=1S/C20H28N2O3S/c23-26(24,20-14-16-8-5-6-12-19(16)25-20)21-17-9-7-13-22(15-17)18-10-3-1-2-4-11-18/h5-6,8,12,14,17-18,21H,1-4,7,9-11,13,15H2/t17-/m0/s1
InChIKeyGTIKHBJUYDSQTI-KRWDZBQOSA-N
MW376.52 g/mol
LogP3.90
Rot. Bonds4

About N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide

N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide (PubChem CID 95720730) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide
PubChem CID95720730
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide
SMILESO=S(=O)(N[C@H]1CCCN(C2CCCCCC2)C1)c1cc2ccccc2o1
InChIInChI=1S/C20H28N2O3S/c23-26(24,20-14-16-8-5-6-12-19(16)25-20)21-17-9-7-13-22(15-17)18-10-3-1-2-4-11-18/h5-6,8,12,14,17-18,21H,1-4,7,9-11,13,15H2/t17-/m0/s1
InChIKeyGTIKHBJUYDSQTI-KRWDZBQOSA-N
XLogP3.90
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide?
The IUPAC name of N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide (CID 95720730) is N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide.
What is the SMILES notation for N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide?
The canonical SMILES for N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide is O=S(=O)(N[C@H]1CCCN(C2CCCCCC2)C1)c1cc2ccccc2o1.
What is the InChIKey of N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide?
The InChIKey is GTIKHBJUYDSQTI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-26(24,20-14-16-8-5-6-12-19(16)25-20)21-17-9-7-13-22(15-17)18-10-3-1-2-4-11-18/h5-6,8,12,14,17-18,21H,1-4,7,9-11,13,15H2/t17-/m0/s1.
What are the key properties of N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide?
N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 376.52 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cycloheptylpiperidin-3-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 95720730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).